A molecule in a large system. Convergence
Posted: Fri Aug 26, 2011 8:03 pm
I have a relatively small molecule in a relatively large system. The SCF converges very badly because of this.
The question is how to increase the speed of convergence. I should not decrease the size of this system (which will definitely help) since I have to exclude electrostatic interactions between the cell.
Thanks.
The question is how to increase the speed of convergence. I should not decrease the size of this system (which will definitely help) since I have to exclude electrostatic interactions between the cell.
Thanks.